1-({4-[(1-methyl-1H-1,2,3-triazol-4-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide

• ChemBase编号: 795071
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(nnn(c1)C)NC(=O)c1ccc(CN2CC(C(=O)N)CCC2)cc1
• Canonical SMILES: Cn1nnc(c1)NC(=O)c1ccc(cc1)CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C17H22N6O2/c1-22-11-15(20-21-22)19-17(25)13-6-4-12(5-7-13)9-23-8-2-3-14(10-23)16(18)24/h4-7,11,14H,2-3,8-10H2,1H3,(H2,18,24)(H,19,25)
• InChIKey: UBLUKDIRZJHLSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(1-methyl-1H-1,2,3-triazol-4-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• IUPAC传统名: 1-({4-[(1-methyl-1,2,3-triazol-4-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• 别名: 1-(4-{[(1-methyl-1H-1,2,3-triazol-4-yl)amino]carbonyl}benzyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.985373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0500352
• LogD (pH = 7.4): -0.39417335
• Log P: 1.0700446
• 摩尔折射率: 107.7582 cm^3
• 极化性: 35.55464 Å^3
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.91
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5